ACCESSION: MSBNK-RIKEN_NPDepo-NGA00091
RECORD_TITLE: Rizinsan A; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Rizinsan A
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₄₂H₆₅NO₁₆
CH$EXACT_MASS: 839.9835
CH$SMILES: CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)C1O.N
CH$IUPAC: InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21?,22-,23+,24+,25-,26-,27?,28+,29-,30+,31?,34+,35-,38+,39-,40-,41+,42+;/m0./s1
CH$LINK: INCHIKEY ILRKKHJEINIICQ-HVYVWBRBSA-N
CH$LINK: PUBCHEM CID:16394501

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0000903000-6a626a804e860e436f96
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  452.2 1.06 1
  452.3 2.09 2
  452.4 4.28 4
  452.5 7.87 7
  452.6 12.94 12
  452.7 21.09 21
  452.8 35.43 35
  452.9 55.78 55
  453.0 76.09 76
  453.1 90.68 90
  453.2 99.12 99
  453.3 100.0 99
  453.4 86.53 86
  453.5 56.78 56
  453.6 22.98 22
  453.7 1.78 1
  470.6 1.95 1
  470.7 3.32 3
  470.8 5.11 5
  470.9 6.66 6
  471.0 7.1 7
  471.1 6.12 6
  471.2 4.2 4
  471.3 2.2 2
  646.2 1.39 1
  646.3 2.85 2
  646.4 4.96 4
  646.5 7.52 7
  646.6 10.34 10
  646.7 13.48 13
  646.8 17.25 17
  646.9 22.06 22
  647.0 27.61 27
  647.1 32.12 32
  647.2 33.06 33
  647.3 29.15 29
  647.4 21.44 21
  647.5 12.53 12
  647.6 5.6 5
  647.7 1.2 1
  822.7 2.49 2
  822.8 3.96 3
  822.9 6.54 6
  823.0 10.51 10
  823.1 14.42 14
  823.2 15.59 15
  823.3 12.76 12
  823.4 7.62 7
  823.5 3.06 3
//